ethyl 2,2-difluoro-2-(1-hydroxy-3-methylcyclohex-2-en-1-yl)acetate

C11H16F2O3 — CID 101448422

IUPACethyl 2,2-difluoro-2-(1-hydroxy-3-methylcyclohex-2-en-1-yl)acetate
SMILESCCOC(=O)C(F)(F)C1(O)C=C(C)CCC1
InChIInChI=1S/C11H16F2O3/c1-3-16-9(14)11(12,13)10(15)6-4-5-8(2)7-10/h7,15H,3-6H2,1-2H3
InChIKeyXUIKHPREHIVUCS-UHFFFAOYSA-N
MW234.24 g/mol
LogP2.05
Rot. Bonds3

About ethyl 2,2-difluoro-2-(1-hydroxy-3-methylcyclohex-2-en-1-yl)acetate

ethyl 2,2-difluoro-2-(1-hydroxy-3-methylcyclohex-2-en-1-yl)acetate (PubChem CID 101448422) has the molecular formula C11H16F2O3 and a molecular weight of 234.24 g/mol. Its IUPAC name is ethyl 2,2-difluoro-2-(1-hydroxy-3-methylcyclohex-2-en-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-2-(1-hydroxy-3-methylcyclohex-2-en-1-yl)acetate
PubChem CID101448422
Molecular FormulaC11H16F2O3
Molecular Weight234.24 g/mol
Exact Mass234.11
IUPAC Nameethyl 2,2-difluoro-2-(1-hydroxy-3-methylcyclohex-2-en-1-yl)acetate
SMILESCCOC(=O)C(F)(F)C1(O)C=C(C)CCC1
InChIInChI=1S/C11H16F2O3/c1-3-16-9(14)11(12,13)10(15)6-4-5-8(2)7-10/h7,15H,3-6H2,1-2H3
InChIKeyXUIKHPREHIVUCS-UHFFFAOYSA-N
XLogP2.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.24
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-2-(1-hydroxy-3-methylcyclohex-2-en-1-yl)acetate?
The IUPAC name of ethyl 2,2-difluoro-2-(1-hydroxy-3-methylcyclohex-2-en-1-yl)acetate (CID 101448422) is ethyl 2,2-difluoro-2-(1-hydroxy-3-methylcyclohex-2-en-1-yl)acetate.
What is the SMILES notation for ethyl 2,2-difluoro-2-(1-hydroxy-3-methylcyclohex-2-en-1-yl)acetate?
The canonical SMILES for ethyl 2,2-difluoro-2-(1-hydroxy-3-methylcyclohex-2-en-1-yl)acetate is CCOC(=O)C(F)(F)C1(O)C=C(C)CCC1.
What is the InChIKey of ethyl 2,2-difluoro-2-(1-hydroxy-3-methylcyclohex-2-en-1-yl)acetate?
The InChIKey is XUIKHPREHIVUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2O3/c1-3-16-9(14)11(12,13)10(15)6-4-5-8(2)7-10/h7,15H,3-6H2,1-2H3.
What are the key properties of ethyl 2,2-difluoro-2-(1-hydroxy-3-methylcyclohex-2-en-1-yl)acetate?
ethyl 2,2-difluoro-2-(1-hydroxy-3-methylcyclohex-2-en-1-yl)acetate has a molecular weight of 234.24 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-2-(1-hydroxy-3-methylcyclohex-2-en-1-yl)acetate is sourced from PubChem (CID 101448422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).